ACCESSION: MSBNK-BAFG-CSL2311093515
RECORD_TITLE: Ambroxol; LC-ESI-QTOF; MS2; 100 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: Ambroxol
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C13H18Br2N2O
CH$EXACT_MASS: 375.9786
CH$SMILES: Nc1c(Br)cc(Br)cc1CNC2CCC(O)CC2
CH$IUPAC: InChI=1S/C13H18Br2N2O/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10/h5-6,10-11,17-18H,1-4,7,16H2
CH$LINK: CAS 18683-91-5
CH$LINK: INCHIKEY JBDGDEWWOUBZPM-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.498 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 376.9859
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0ugi-5900000000-23e8f8e8cbcebf032d4c
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  51.0281 3 74
  74.0186 0.8 19
  75.0261 1.6 39
  76.0209 0.6 14
  76.0337 4.3 106
  77.0416 33.5 832
  78.0366 6.2 154
  79.0563 2.2 54
  81.072 4.2 104
  102.033 3.8 94
  103.0417 8.2 203
  104.0496 40.2 999
  130.0385 0.5 12
  154.949 4.6 114
  155.956 4.3 106
  181.9586 16.9 419
  182.9667 8.4 208
  261.8852 1.9 47
//
